Isobetanin
precursor
Showing entry for Isobetanin
Identification
- PhytoHub ID
- PHUB000406
- Name
- Isobetanin
- Synonyms
- isobetanidin 5-O-beta-glucoside
- CAS Number
- 15121-53-6
- Average Mass
- 550.4688
- Monoisotopic Mass
- 550.143488928
- Chemical Formula
- C24H26N2O13
- IUPAC Name
- (1E,2S)-1-{2-[(2R,4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate
- InChI Key
- DHHFDKNIEVKVKS-RYGANQNKSA-N
- InChI Identifier
InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/t12-,14+,17-,18-,19+,20-,24-/m1/s1
- SMILES
OC[C@H]1O[C@@H](OC2=C(O)C=C3C(C[C@@H](C([O-])=O)\[N+]3=C/C=C3\C[C@@H](NC(=C3)C(O)=O)C(O)=O)=C2)[C@H](O)[C@@H](O)[C@@H]1O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 5.00e-01 g/l
- LogS (ALOGPS)
- -3.08
- LogP (ALOGPS)
- 0.21
- Hydrogen Acceptors
- 14
- Hydrogen Donors
- 8
- Rotatable Bond Count
- 7
- Polar Surface Area
- 249.37999999999997
- Refractivity
- 149.70579999999998
- Polarizability
- 52.47548870943093
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -3.648395365880728
- pKa (strongest acidic)
- 1.4553895880973071
Taxonomy
- Family
- N-containing compounds
- Class
- Alkaloids
- Sub-class
- Betalains
Spectra
No spectra information available
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Prickly pear | Fruit, Tropical fruits | Publications | Show | |
| Swiss chard | Vegetables, Leaf vegetables | Publications | Show |
Metabolism
No metabolism information available
Isobetanin